methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C29H37N5O5 — CID 158031739

IUPACmethyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2cc3nccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C29H37N5O5/c1-19(2)15-20-12-13-30-24-17-22(31-27(20)24)18-34-14-8-9-21(28(34)37)16-25(35)23(32-29(38)39-5)10-6-7-11-26(36)33(3)4/h7-9,11-14,17,19,23,31H,6,10,15-16,18H2,1-5H3,(H,32,38)/b11-7+/t23-/m0/s1
InChIKeyIAAHZUNONBHCLY-BVRWQAIYSA-N
MW535.65 g/mol
LogP3.23
Rot. Bonds12

About methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 158031739) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
PubChem CID158031739
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Namemethyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2cc3nccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C29H37N5O5/c1-19(2)15-20-12-13-30-24-17-22(31-27(20)24)18-34-14-8-9-21(28(34)37)16-25(35)23(32-29(38)39-5)10-6-7-11-26(36)33(3)4/h7-9,11-14,17,19,23,31H,6,10,15-16,18H2,1-5H3,(H,32,38)/b11-7+/t23-/m0/s1
InChIKeyIAAHZUNONBHCLY-BVRWQAIYSA-N
XLogP3.23
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 158031739) is methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2cc3nccc(CC(C)C)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
The InChIKey is IAAHZUNONBHCLY-BVRWQAIYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-19(2)15-20-12-13-30-24-17-22(31-27(20)24)18-34-14-8-9-21(28(34)37)16-25(35)23(32-29(38)39-5)10-6-7-11-26(36)33(3)4/h7-9,11-14,17,19,23,31H,6,10,15-16,18H2,1-5H3,(H,32,38)/b11-7+/t23-/m0/s1.
What are the key properties of methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?
methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 158031739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).